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Docs: correct scalapack-gvx into scalapack_gvx (deepmodeling#3190)
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* improved implementation of kerker preconditioner

* fix bug in charge_mixing_test

* make corresponding changes in Documentation after PR#3133

* extra add

* correct 'scalapack-gvx' into 'scalapack_gvx'
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WHUweiqingzhou authored Nov 10, 2023
1 parent f63b98e commit 918445e
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2 changes: 1 addition & 1 deletion docs/advanced/input_files/input-main.md
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Expand Up @@ -868,7 +868,7 @@ calculations.
For atomic orbitals basis,

- **genelpa**: This method should be used if you choose localized orbitals.
- **scalapack-gvx**: Scalapack can also be used for localized orbitals.
- **scalapack_gvx**: Scalapack can also be used for localized orbitals.
- **cusolver**: (Unavailable currently, it will be fixed in future versions) This method needs building with the cusolver component for lcao and at least one gpu is available.

If you set ks_solver=`genelpa` for basis_type=`pw`, the program will be stopped with an error message:
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2 changes: 1 addition & 1 deletion source/module_hsolver/hsolver.h
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Expand Up @@ -59,7 +59,7 @@ class HSolver

std::string classname = "none";
// choose method of DiagH for solve Hamiltonian matrix
// cg, dav, elpa, scalapack-gvx, cusolver
// cg, dav, elpa, scalapack_gvx, cusolver
std::string method = "none";
public:
Real diag_ethr=0.0; //threshold for diagonalization
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